4-ethyl-1-methyl-3-({1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 764892
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C/C=C/c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C/C=C/c2ccccc2)nn(c1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-3-25-19(22-23(2)21(25)27)16-18-12-14-24(15-13-18)20(26)11-7-10-17-8-5-4-6-9-17/h4-10,18H,3,11-16H2,1-2H3/b10-7+
• InChIKey: VESHUTVOWGYUPZ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(3E)-4-phenylbut-3-enoyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5906787
• LogD (pH = 7.4): 2.5906787
• Log P: 2.5906787
• 摩尔折射率: 107.3207 cm^3
• 极化性: 40.606174 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.5
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6